5-methyl-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 248699
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: c1(nc2c(n1CCOc1ccccc1)ccc(c2)C)S
• Canonical SMILES: Cc1ccc2c(c1)nc(n2CCOc1ccccc1)S
• InChI: InChI=1S/C16H16N2OS/c1-12-7-8-15-14(11-12)17-16(20)18(15)9-10-19-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,17,20)
• InChIKey: QUNADYNVDIDTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-methyl-1-(2-phenoxyethyl)-1,3-benzodiazole-2-thiol
• Synonyms: 5-methyl-1-(2-phenoxyethyl)-1H-1,3-benzodiazole-2-thiol

Database IDs

• PubChem SID: 164304609
• PubChem CID: 61615375

CALCULATED PROPERTIES

• Acid pKa: 8.175561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3588223
• LogD (pH = 7.4): 4.352701
• Log P: 4.4181085
• Molar Refractivity: 82.9417 cm^3
• Polarizability: 33.3845 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.679

Product Information

• Purity: 95%